methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C21H26N4O5 — CID 42483827

IUPACmethyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)c1n[nH]c3c1CCC3)CC2
InChIInChI=1S/C21H26N4O5/c1-12(2)30-16-11-17(26)25-10-9-24(8-7-15(25)18(16)21(28)29-3)20(27)19-13-5-4-6-14(13)22-23-19/h11-12H,4-10H2,1-3H3,(H,22,23)
InChIKeyWXQPVJKMHGPHGB-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.33
Rot. Bonds4

About methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42483827) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42483827
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namemethyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)c1n[nH]c3c1CCC3)CC2
InChIInChI=1S/C21H26N4O5/c1-12(2)30-16-11-17(26)25-10-9-24(8-7-15(25)18(16)21(28)29-3)20(27)19-13-5-4-6-14(13)22-23-19/h11-12H,4-10H2,1-3H3,(H,22,23)
InChIKeyWXQPVJKMHGPHGB-UHFFFAOYSA-N
XLogP1.33
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate with MolForge

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Related Compounds

methyl 3-[(E)-2-methylbut-2-enyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26278032
methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 126467400
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853
methyl 7-oxo-3-[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42433219
methyl 3-(4-ethenylbenzoyl)-7-oxo-9-(2-piperidin-1-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42370073
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 110388861
methyl 3-(2,4-dimethylbenzoyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42439992
1-(2-methylpropyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56712497
methyl 3-(3,4-dimethoxybenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42171164
methyl 7-oxo-9-(2-piperidin-1-ylethoxy)-3-(1,3-thiazole-5-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 26344040

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42483827) is methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)c1n[nH]c3c1CCC3)CC2.
What is the InChIKey of methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is WXQPVJKMHGPHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12(2)30-16-11-17(26)25-10-9-24(8-7-15(25)18(16)21(28)29-3)20(27)19-13-5-4-6-14(13)22-23-19/h11-12H,4-10H2,1-3H3,(H,22,23).
What are the key properties of methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-9-propan-2-yloxy-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42483827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).